1-[2-chloro-4-[6-methoxy-7-[2-(4-methyl-1,4-diazepan-1-yl)ethoxy]quinolin-4-yl]oxyphenyl]-3-(3,3-dimethylbutyl)urea

C31H42ClN5O4 — CID 23022631

About 1-[2-chloro-4-[6-methoxy-7-[2-(4-methyl-1,4-diazepan-1-yl)ethoxy]quinolin-4-yl]oxyphenyl]-3-(3,3-dimethylbutyl)urea

1-[2-chloro-4-[6-methoxy-7-[2-(4-methyl-1,4-diazepan-1-yl)ethoxy]quinolin-4-yl]oxyphenyl]-3-(3,3-dimethylbutyl)urea (PubChem CID 23022631) has the molecular formula C31H42ClN5O4 and a molecular weight of 584.16 g/mol. Its IUPAC name is 1-[2-chloro-4-[6-methoxy-7-[2-(4-methyl-1,4-diazepan-1-yl)ethoxy]quinolin-4-yl]oxyphenyl]-3-(3,3-dimethylbutyl)urea.

Molecular Properties

• Compound Name: 1-[2-chloro-4-[6-methoxy-7-[2-(4-methyl-1,4-diazepan-1-yl)ethoxy]quinolin-4-yl]oxyphenyl]-3-(3,3-dimethylbutyl)urea
• PubChem CID: 23022631
• Molecular Formula: C31H42ClN5O4
• Molecular Weight: 584.16 g/mol
• Exact Mass: 583.29
• IUPAC Name: 1-[2-chloro-4-[6-methoxy-7-[2-(4-methyl-1,4-diazepan-1-yl)ethoxy]quinolin-4-yl]oxyphenyl]-3-(3,3-dimethylbutyl)urea
• SMILES: COc1cc2c(Oc3ccc(NC(=O)NCCC(C)(C)C)c(Cl)c3)ccnc2cc1OCCN1CCCN(C)CC1
• InChI: InChI=1S/C31H42ClN5O4/c1-31(2,3)10-12-34-30(38)35-25-8-7-22(19-24(25)32)41-27-9-11-33-26-21-29(28(39-5)20-23(26)27)40-18-17-37-14-6-13-36(4)15-16-37/h7-9,11,19-21H,6,10,12-18H2,1-5H3,(H2,34,35,38)
• InChIKey: PIQCSUXJPIZKBS-UHFFFAOYSA-N
• XLogP: 6.26
• TPSA: 88.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.16
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-4-[6-methoxy-7-[2-(4-methyl-1,4-diazepan-1-yl)ethoxy]quinolin-4-yl]oxyphenyl]-3-(3,3-dimethylbutyl)urea?

The IUPAC name of 1-[2-chloro-4-[6-methoxy-7-[2-(4-methyl-1,4-diazepan-1-yl)ethoxy]quinolin-4-yl]oxyphenyl]-3-(3,3-dimethylbutyl)urea (CID 23022631) is 1-[2-chloro-4-[6-methoxy-7-[2-(4-methyl-1,4-diazepan-1-yl)ethoxy]quinolin-4-yl]oxyphenyl]-3-(3,3-dimethylbutyl)urea.

What is the SMILES notation for 1-[2-chloro-4-[6-methoxy-7-[2-(4-methyl-1,4-diazepan-1-yl)ethoxy]quinolin-4-yl]oxyphenyl]-3-(3,3-dimethylbutyl)urea?

The canonical SMILES for 1-[2-chloro-4-[6-methoxy-7-[2-(4-methyl-1,4-diazepan-1-yl)ethoxy]quinolin-4-yl]oxyphenyl]-3-(3,3-dimethylbutyl)urea is COc1cc2c(Oc3ccc(NC(=O)NCCC(C)(C)C)c(Cl)c3)ccnc2cc1OCCN1CCCN(C)CC1.

What is the InChIKey of 1-[2-chloro-4-[6-methoxy-7-[2-(4-methyl-1,4-diazepan-1-yl)ethoxy]quinolin-4-yl]oxyphenyl]-3-(3,3-dimethylbutyl)urea?

The InChIKey is PIQCSUXJPIZKBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42ClN5O4/c1-31(2,3)10-12-34-30(38)35-25-8-7-22(19-24(25)32)41-27-9-11-33-26-21-29(28(39-5)20-23(26)27)40-18-17-37-14-6-13-36(4)15-16-37/h7-9,11,19-21H,6,10,12-18H2,1-5H3,(H2,34,35,38).

What are the key properties of 1-[2-chloro-4-[6-methoxy-7-[2-(4-methyl-1,4-diazepan-1-yl)ethoxy]quinolin-4-yl]oxyphenyl]-3-(3,3-dimethylbutyl)urea?

1-[2-chloro-4-[6-methoxy-7-[2-(4-methyl-1,4-diazepan-1-yl)ethoxy]quinolin-4-yl]oxyphenyl]-3-(3,3-dimethylbutyl)urea has a molecular weight of 584.16 g/mol, XLogP of 6.26, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-chloro-4-[6-methoxy-7-[2-(4-methyl-1,4-diazepan-1-yl)ethoxy]quinolin-4-yl]oxyphenyl]-3-(3,3-dimethylbutyl)urea is sourced from PubChem (CID 23022631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).